REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1hl4_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 T N -1.583 113.003 114.554 0.053 0.000 2.990 2 T HA 0.356 4.706 4.350 0.001 0.000 0.250 2 T C 0.483 175.248 174.700 0.108 0.000 1.041 2 T CA 0.524 62.669 62.100 0.075 0.000 1.010 2 T CB -0.048 68.862 68.868 0.070 0.000 1.003 2 T HN 0.568 nan 8.240 nan 0.000 0.499 3 K N 0.952 121.411 120.400 0.099 0.000 2.316 3 K HA 0.817 5.138 4.320 0.001 0.000 0.251 3 K C -1.262 175.398 176.600 0.100 0.000 0.934 3 K CA -0.824 55.539 56.287 0.127 0.000 0.802 3 K CB 2.522 35.094 32.500 0.121 0.000 1.171 3 K HN 0.269 nan 8.250 nan 0.000 0.426 4 A N 1.384 124.291 122.820 0.146 0.000 2.566 4 A HA 0.811 5.131 4.320 0.001 0.000 0.292 4 A C -1.658 176.060 177.584 0.223 0.000 1.112 4 A CA -0.724 51.389 52.037 0.126 0.000 0.707 4 A CB 2.074 21.070 19.000 -0.007 0.000 1.302 4 A HN 0.408 nan 8.150 nan 0.000 0.409 5 V N -0.606 119.412 119.914 0.173 0.000 3.012 5 V HA 0.659 4.779 4.120 0.001 0.000 0.307 5 V C -1.439 174.746 176.094 0.153 0.000 1.166 5 V CA -0.355 62.031 62.300 0.143 0.000 0.974 5 V CB 1.823 33.652 31.823 0.010 0.000 1.040 5 V HN 1.583 nan 8.190 nan 0.000 0.428 6 C N 5.426 124.821 119.300 0.158 0.000 2.481 6 C HA 0.760 5.220 4.460 0.001 0.000 0.324 6 C C -0.644 174.370 174.990 0.039 0.000 1.170 6 C CA -0.384 58.705 59.018 0.118 0.000 1.361 6 C CB 0.932 28.804 27.740 0.219 0.000 1.977 6 C HN 0.777 nan 8.230 nan 0.000 0.459 7 V N 7.143 127.067 119.914 0.016 0.000 2.385 7 V HA 0.353 4.474 4.120 0.001 0.000 0.269 7 V C -0.226 175.868 176.094 0.000 0.000 1.043 7 V CA -0.308 61.991 62.300 -0.002 0.000 0.906 7 V CB 1.075 32.893 31.823 -0.008 0.000 0.995 7 V HN 0.641 nan 8.190 nan 0.000 0.467 8 L N 6.565 127.788 121.223 -0.000 0.000 2.264 8 L HA 0.543 4.883 4.340 0.001 0.000 0.289 8 L C 0.215 177.075 176.870 -0.016 0.000 1.044 8 L CA 0.214 55.052 54.840 -0.003 0.000 0.807 8 L CB 1.267 43.335 42.059 0.016 0.000 1.192 8 L HN 0.582 nan 8.230 nan 0.000 0.425 9 K N 1.244 121.631 120.400 -0.023 0.000 2.508 9 K HA 0.976 5.296 4.320 0.001 0.000 0.260 9 K C -0.156 176.424 176.600 -0.033 0.000 0.949 9 K CA -0.556 55.716 56.287 -0.026 0.000 0.834 9 K CB 2.108 34.595 32.500 -0.022 0.000 1.365 9 K HN 0.861 nan 8.250 nan 0.000 0.437 10 G N -0.458 108.323 108.800 -0.032 0.000 2.870 10 G HA2 0.345 4.305 3.960 0.001 0.000 0.299 10 G HA3 0.345 4.305 3.960 0.001 0.000 0.299 10 G C -0.300 174.585 174.900 -0.025 0.000 1.324 10 G CA -0.212 44.868 45.100 -0.034 0.000 0.808 10 G HN 0.628 nan 8.290 nan 0.000 0.535 11 D N -0.572 119.814 120.400 -0.023 0.000 2.310 11 D HA 0.109 4.750 4.640 0.001 0.000 0.212 11 D C 1.247 177.540 176.300 -0.013 0.000 0.965 11 D CA 1.101 55.092 54.000 -0.016 0.000 0.879 11 D CB 0.024 40.816 40.800 -0.013 0.000 0.921 11 D HN 0.554 nan 8.370 nan 0.000 0.510 12 G N 0.907 109.699 108.800 -0.014 0.000 3.135 12 G HA2 0.396 4.356 3.960 0.001 0.000 0.159 12 G HA3 0.396 4.356 3.960 0.001 0.000 0.159 12 G C -1.715 173.176 174.900 -0.015 0.000 1.244 12 G CA -0.437 44.656 45.100 -0.011 0.000 0.965 12 G HN 0.031 nan 8.290 nan 0.000 0.599 13 P HA 0.188 nan 4.420 nan 0.000 0.255 13 P C 0.107 177.390 177.300 -0.027 0.000 1.248 13 P CA -0.039 63.050 63.100 -0.018 0.000 0.807 13 P CB 0.338 32.029 31.700 -0.014 0.000 1.150 14 V N 3.095 122.989 119.914 -0.034 0.000 2.446 14 V HA 0.093 4.214 4.120 0.001 0.000 0.276 14 V C 0.584 176.653 176.094 -0.041 0.000 1.030 14 V CA 0.387 62.657 62.300 -0.049 0.000 1.033 14 V CB -0.135 31.649 31.823 -0.065 0.000 0.993 14 V HN 0.324 nan 8.190 nan 0.000 0.477 15 Q N 4.244 124.020 119.800 -0.040 0.000 2.418 15 Q HA 0.868 5.208 4.340 0.001 0.000 0.282 15 Q C -0.513 175.468 176.000 -0.033 0.000 1.044 15 Q CA -0.855 54.929 55.803 -0.031 0.000 0.813 15 Q CB 2.920 31.643 28.738 -0.026 0.000 1.428 15 Q HN 0.757 nan 8.270 nan 0.000 0.402 16 G N 0.748 109.532 108.800 -0.026 0.000 2.466 16 G HA2 0.492 4.452 3.960 0.001 0.000 0.291 16 G HA3 0.492 4.452 3.960 0.001 0.000 0.291 16 G C -1.828 173.054 174.900 -0.031 0.000 1.460 16 G CA -0.885 44.197 45.100 -0.031 0.000 0.791 16 G HN 0.561 nan 8.290 nan 0.000 0.505 17 I N 0.982 121.520 120.570 -0.055 0.000 2.418 17 I HA 0.409 4.579 4.170 0.001 0.000 0.287 17 I C -0.826 175.201 176.117 -0.151 0.000 1.008 17 I CA -0.843 60.408 61.300 -0.082 0.000 1.104 17 I CB 1.878 39.828 38.000 -0.084 0.000 1.264 17 I HN 0.149 nan 8.210 nan 0.000 0.438 18 I N 5.541 126.009 120.570 -0.170 0.000 2.389 18 I HA 0.338 4.509 4.170 0.001 0.000 0.288 18 I C -0.227 175.539 176.117 -0.585 0.000 0.999 18 I CA -0.786 60.310 61.300 -0.340 0.000 1.129 18 I CB 1.165 39.061 38.000 -0.173 0.000 1.288 18 I HN 0.547 nan 8.210 nan 0.000 0.444 19 N N 5.919 124.035 118.700 -0.974 0.000 2.508 19 N HA 0.662 5.402 4.740 0.001 0.000 0.285 19 N C -1.277 173.501 175.510 -1.220 0.000 1.144 19 N CA -0.220 52.130 53.050 -1.167 0.000 0.978 19 N CB 1.219 38.499 38.487 -2.011 0.000 1.180 19 N HN 0.238 nan 8.380 nan 0.000 0.484 20 F N -0.068 119.662 119.950 -0.367 0.000 2.556 20 F HA 0.427 4.955 4.527 0.001 0.000 0.314 20 F C -0.041 175.841 175.800 0.136 0.000 1.106 20 F CA -0.774 57.210 58.000 -0.026 0.000 0.911 20 F CB 1.934 40.937 39.000 0.004 0.000 1.190 20 F HN 0.340 nan 8.300 nan 0.000 0.448 21 E N 2.486 122.975 120.200 0.481 0.000 2.278 21 E HA 0.288 4.638 4.350 0.001 0.000 0.272 21 E C -1.758 174.997 176.600 0.259 0.000 0.890 21 E CA -0.626 55.996 56.400 0.370 0.000 0.770 21 E CB 1.923 31.875 29.700 0.420 0.000 1.212 21 E HN 0.756 nan 8.360 nan 0.000 0.415 22 Q N 4.944 124.854 119.800 0.184 0.000 2.616 22 Q HA 0.208 4.548 4.340 0.001 0.000 0.250 22 Q C 0.120 176.177 176.000 0.095 0.000 0.991 22 Q CA -0.605 55.277 55.803 0.132 0.000 0.707 22 Q CB 0.800 29.610 28.738 0.121 0.000 1.247 22 Q HN 0.445 nan 8.270 nan 0.000 0.491 23 K N 1.134 121.582 120.400 0.080 0.000 2.097 23 K HA -0.065 4.255 4.320 0.001 0.000 0.206 23 K C -0.115 176.513 176.600 0.047 0.000 1.049 23 K CA 1.248 57.569 56.287 0.057 0.000 0.933 23 K CB 0.282 32.808 32.500 0.043 0.000 0.717 23 K HN 0.448 nan 8.250 nan 0.000 0.442 24 E N -0.728 119.500 120.200 0.046 0.000 2.238 24 E HA 0.126 4.476 4.350 0.001 0.000 0.267 24 E C 0.437 177.061 176.600 0.040 0.000 0.887 24 E CA -0.181 56.241 56.400 0.037 0.000 0.769 24 E CB 1.812 31.530 29.700 0.030 0.000 1.187 24 E HN 0.010 nan 8.360 nan 0.000 0.416 25 S N 1.958 117.677 115.700 0.032 0.000 2.474 25 S HA -0.139 4.331 4.470 0.001 0.000 0.235 25 S C 0.985 175.601 174.600 0.026 0.000 0.997 25 S CA 0.906 59.124 58.200 0.030 0.000 0.949 25 S CB -0.201 63.012 63.200 0.021 0.000 0.766 25 S HN 0.573 nan 8.310 nan 0.000 0.517 26 N N 1.194 119.908 118.700 0.024 0.000 2.204 26 N HA 0.258 4.998 4.740 0.001 0.000 0.219 26 N C 0.404 175.932 175.510 0.029 0.000 1.151 26 N CA 0.136 53.198 53.050 0.020 0.000 0.867 26 N CB -0.006 38.487 38.487 0.009 0.000 1.043 26 N HN 0.383 nan 8.380 nan 0.000 0.516 27 G N 0.644 109.468 108.800 0.039 0.000 2.613 27 G HA2 0.607 4.568 3.960 0.001 0.000 0.303 27 G HA3 0.607 4.568 3.960 0.001 0.000 0.303 27 G C -2.878 172.060 174.900 0.063 0.000 1.312 27 G CA -1.394 43.733 45.100 0.045 0.000 1.036 27 G HN 0.059 nan 8.290 nan 0.000 0.513 28 P HA 0.328 nan 4.420 nan 0.000 0.274 28 P C -0.549 176.818 177.300 0.113 0.000 1.237 28 P CA -0.485 62.667 63.100 0.086 0.000 0.793 28 P CB 1.245 32.990 31.700 0.074 0.000 0.977 29 V N 2.768 122.769 119.914 0.146 0.000 2.383 29 V HA 0.210 4.331 4.120 0.001 0.000 0.275 29 V C 0.563 176.793 176.094 0.226 0.000 1.036 29 V CA -0.449 61.972 62.300 0.203 0.000 0.889 29 V CB 0.496 32.464 31.823 0.241 0.000 0.985 29 V HN 0.427 nan 8.190 nan 0.000 0.459 30 K N 3.511 124.058 120.400 0.245 0.000 2.339 30 K HA 0.486 4.806 4.320 0.001 0.000 0.286 30 K C -0.755 176.084 176.600 0.398 0.000 1.050 30 K CA -0.101 56.347 56.287 0.269 0.000 0.956 30 K CB 1.230 33.846 32.500 0.193 0.000 0.990 30 K HN 0.516 nan 8.250 nan 0.000 0.475 31 V N 4.763 124.860 119.914 0.305 0.000 2.376 31 V HA 0.513 4.633 4.120 0.001 0.000 0.287 31 V C -1.016 175.190 176.094 0.186 0.000 1.015 31 V CA -0.794 61.571 62.300 0.108 0.000 0.834 31 V CB 0.027 31.910 31.823 0.099 0.000 1.001 31 V HN 0.898 nan 8.190 nan 0.000 0.428 32 W N 3.748 124.920 121.300 -0.214 0.000 3.118 32 W HA 0.953 5.613 4.660 0.000 0.000 0.328 32 W C -0.004 176.423 176.519 -0.154 0.000 1.239 32 W CA -0.044 57.210 57.345 -0.152 0.000 1.176 32 W CB 1.464 30.867 29.460 -0.095 0.000 1.433 32 W HN 0.969 nan 8.180 nan 0.000 0.562 33 G N 0.627 109.391 108.800 -0.060 0.000 2.403 33 G HA2 0.430 4.390 3.960 0.001 0.000 0.223 33 G HA3 0.430 4.390 3.960 0.001 0.000 0.223 33 G C -1.384 173.477 174.900 -0.066 0.000 1.287 33 G CA -0.363 44.660 45.100 -0.128 0.000 0.982 33 G HN 0.973 nan 8.290 nan 0.000 0.471 34 S N -0.732 114.917 115.700 -0.084 0.000 2.546 34 S HA 0.772 5.243 4.470 0.001 0.000 0.274 34 S C -0.874 173.682 174.600 -0.073 0.000 1.121 34 S CA -0.516 57.642 58.200 -0.070 0.000 0.887 34 S CB 1.712 64.888 63.200 -0.041 0.000 1.094 34 S HN 0.717 nan 8.310 nan 0.000 0.474 35 I N 2.514 123.036 120.570 -0.080 0.000 2.498 35 I HA 0.475 4.645 4.170 0.001 0.000 0.290 35 I C -0.335 175.738 176.117 -0.073 0.000 1.032 35 I CA -0.775 60.481 61.300 -0.073 0.000 1.073 35 I CB 2.045 39.995 38.000 -0.084 0.000 1.251 35 I HN 0.598 nan 8.210 nan 0.000 0.426 36 K N 2.926 123.289 120.400 -0.061 0.000 2.306 36 K HA 0.844 5.164 4.320 0.001 0.000 0.236 36 K C 0.556 177.119 176.600 -0.061 0.000 1.013 36 K CA -0.519 55.735 56.287 -0.055 0.000 0.857 36 K CB 1.903 34.381 32.500 -0.037 0.000 1.214 36 K HN 0.744 nan 8.250 nan 0.000 0.449 37 G N -0.147 108.622 108.800 -0.051 0.000 2.143 37 G HA2 -0.172 3.788 3.960 0.001 0.000 0.249 37 G HA3 -0.172 3.788 3.960 0.001 0.000 0.249 37 G C -0.476 174.386 174.900 -0.063 0.000 0.981 37 G CA -0.015 45.058 45.100 -0.046 0.000 0.665 37 G HN 0.253 nan 8.290 nan 0.000 0.528 38 L N 1.617 122.781 121.223 -0.098 0.000 2.399 38 L HA 0.656 4.997 4.340 0.001 0.000 0.265 38 L C 1.583 178.458 176.870 0.009 0.000 1.089 38 L CA -0.133 54.615 54.840 -0.153 0.000 0.802 38 L CB 0.853 42.678 42.059 -0.390 0.000 1.180 38 L HN 0.416 nan 8.230 nan 0.000 0.454 39 T N -1.342 113.297 114.554 0.142 0.000 2.898 39 T HA 0.170 4.520 4.350 0.001 0.000 0.301 39 T C 0.261 175.098 174.700 0.227 0.000 1.049 39 T CA -0.738 61.466 62.100 0.173 0.000 1.095 39 T CB 0.420 69.393 68.868 0.176 0.000 0.976 39 T HN 0.557 nan 8.240 nan 0.000 0.539 40 E N 0.593 120.863 120.200 0.116 0.000 2.452 40 E HA 0.385 4.736 4.350 0.001 0.000 0.261 40 E C 0.824 177.472 176.600 0.081 0.000 0.987 40 E CA 0.927 57.379 56.400 0.087 0.000 0.926 40 E CB -0.533 29.194 29.700 0.045 0.000 0.934 40 E HN 1.135 nan 8.360 nan 0.000 0.452 41 G N 2.204 111.050 108.800 0.077 0.000 2.409 41 G HA2 -0.163 3.797 3.960 0.001 0.000 0.421 41 G HA3 -0.163 3.797 3.960 0.001 0.000 0.421 41 G C -1.371 173.547 174.900 0.030 0.000 1.259 41 G CA -0.615 44.498 45.100 0.021 0.000 1.011 41 G HN 0.505 nan 8.290 nan 0.000 0.497 42 L N 1.909 123.094 121.223 -0.064 0.000 2.380 42 L HA 0.562 4.902 4.340 0.001 0.000 0.273 42 L C 0.452 177.196 176.870 -0.210 0.000 1.138 42 L CA 0.114 54.923 54.840 -0.051 0.000 0.832 42 L CB 0.572 42.613 42.059 -0.031 0.000 1.124 42 L HN 0.611 nan 8.230 nan 0.000 0.454 43 H N 2.307 121.402 119.070 0.041 0.000 2.782 43 H HA 0.312 4.868 4.556 0.001 0.000 0.347 43 H C 0.045 175.426 175.328 0.088 0.000 1.038 43 H CA -0.724 55.367 56.048 0.072 0.000 1.255 43 H CB 1.685 31.486 29.762 0.065 0.000 1.623 43 H HN 0.742 nan 8.280 nan 0.000 0.525 44 G N 1.755 110.671 108.800 0.193 0.000 2.353 44 G HA2 0.142 4.103 3.960 0.001 0.000 0.239 44 G HA3 0.142 4.103 3.960 0.001 0.000 0.239 44 G C -0.876 174.015 174.900 -0.014 0.000 1.295 44 G CA 0.108 45.220 45.100 0.021 0.000 0.884 44 G HN 0.403 nan 8.290 nan 0.000 0.537 45 F N 2.876 122.558 119.950 -0.446 0.000 2.646 45 F HA 0.444 4.971 4.527 0.001 0.000 0.364 45 F C -0.190 175.479 175.800 -0.218 0.000 1.137 45 F CA -0.968 56.905 58.000 -0.211 0.000 1.085 45 F CB 0.918 39.896 39.000 -0.038 0.000 1.331 45 F HN 0.596 nan 8.300 nan 0.000 0.472 46 H N 2.838 121.890 119.070 -0.030 0.000 2.690 46 H HA 0.649 5.205 4.556 0.000 0.000 0.368 46 H C -1.053 174.219 175.328 -0.094 0.000 1.150 46 H CA -1.496 54.477 56.048 -0.126 0.000 1.174 46 H CB 2.191 31.784 29.762 -0.282 0.000 1.684 46 H HN 0.166 nan 8.280 nan 0.000 0.538 47 V N 3.423 123.338 119.914 0.001 0.000 2.385 47 V HA 0.087 4.208 4.120 0.001 0.000 0.269 47 V C 0.269 176.377 176.094 0.023 0.000 1.043 47 V CA -0.415 61.893 62.300 0.014 0.000 0.906 47 V CB 0.072 31.894 31.823 -0.002 0.000 0.995 47 V HN 0.753 nan 8.190 nan 0.000 0.467 48 H N 2.654 121.704 119.070 -0.032 0.000 2.488 48 H HA 0.232 4.788 4.556 0.000 0.000 0.347 48 H C 0.889 176.147 175.328 -0.117 0.000 1.174 48 H CA -0.424 55.620 56.048 -0.005 0.000 1.307 48 H CB 2.156 31.949 29.762 0.052 0.000 1.517 48 H HN 0.726 nan 8.280 nan 0.000 0.554 49 E N 1.622 121.757 120.200 -0.108 0.000 2.038 49 E HA -0.138 4.212 4.350 0.001 0.000 0.195 49 E C -0.419 175.793 176.600 -0.647 0.000 1.000 49 E CA 1.223 57.339 56.400 -0.473 0.000 0.803 49 E CB 0.223 29.433 29.700 -0.816 0.000 0.750 49 E HN 0.242 nan 8.360 nan 0.000 0.448 50 F N -0.814 119.141 119.950 0.009 0.000 2.443 50 F HA 0.398 4.925 4.527 0.000 0.000 0.335 50 F C 0.979 176.752 175.800 -0.046 0.000 1.104 50 F CA -0.696 57.286 58.000 -0.030 0.000 1.013 50 F CB 1.744 40.740 39.000 -0.007 0.000 1.136 50 F HN -0.127 nan 8.300 nan 0.000 0.470 51 G N 1.273 110.152 108.800 0.132 0.000 3.455 51 G HA2 0.092 4.052 3.960 0.001 0.000 0.250 51 G HA3 0.092 4.052 3.960 0.001 0.000 0.250 51 G C -0.739 174.192 174.900 0.052 0.000 1.071 51 G CA -0.069 45.057 45.100 0.043 0.000 1.812 51 G HN 0.499 nan 8.290 nan 0.000 0.643 52 D N 0.200 120.649 120.400 0.081 0.000 2.462 52 D HA 0.119 4.759 4.640 0.001 0.000 0.245 52 D C 0.192 176.503 176.300 0.020 0.000 1.122 52 D CA -0.723 53.298 54.000 0.036 0.000 0.864 52 D CB 1.048 41.860 40.800 0.019 0.000 1.098 52 D HN 0.111 nan 8.370 nan 0.000 0.541 53 N N 1.905 120.604 118.700 -0.001 0.000 2.238 53 N HA -0.033 4.708 4.740 0.001 0.000 0.222 53 N C 1.381 176.883 175.510 -0.014 0.000 1.133 53 N CA 0.436 53.480 53.050 -0.010 0.000 0.854 53 N CB 0.390 38.867 38.487 -0.016 0.000 1.041 53 N HN 0.364 nan 8.380 nan 0.000 0.510 54 T N -2.907 111.637 114.554 -0.016 0.000 2.685 54 T HA -0.200 4.151 4.350 0.001 0.000 0.268 54 T C 1.336 176.026 174.700 -0.017 0.000 1.034 54 T CA 1.360 63.449 62.100 -0.020 0.000 1.149 54 T CB -0.349 68.503 68.868 -0.026 0.000 0.860 54 T HN 0.184 nan 8.240 nan 0.000 0.449 55 A N 0.936 123.747 122.820 -0.015 0.000 2.713 55 A HA 0.709 5.029 4.320 0.001 0.000 0.296 55 A C 1.152 178.728 177.584 -0.014 0.000 1.255 55 A CA 0.142 52.172 52.037 -0.013 0.000 0.955 55 A CB -0.810 18.184 19.000 -0.010 0.000 1.149 55 A HN 1.355 nan 8.150 nan 0.000 0.538 56 G N -1.515 107.274 108.800 -0.018 0.000 2.660 56 G HA2 -0.222 3.739 3.960 0.001 0.000 0.215 56 G HA3 -0.222 3.739 3.960 0.001 0.000 0.215 56 G C 0.819 175.700 174.900 -0.032 0.000 1.345 56 G CA -0.425 44.660 45.100 -0.025 0.000 0.877 56 G HN 0.683 nan 8.290 nan 0.000 0.549 57 c N 0.250 118.819 118.600 -0.053 0.000 2.403 57 c HA -0.062 4.508 4.570 0.001 0.000 0.279 57 c C 3.426 177.474 174.090 -0.071 0.000 1.269 57 c CA 2.862 59.139 56.329 -0.087 0.000 1.774 57 c CB -1.853 40.577 42.510 -0.134 0.000 1.993 57 c HN 1.358 nan 8.230 nan 0.000 0.496 58 T N 0.463 114.997 114.554 -0.033 0.000 2.849 58 T HA -0.155 4.196 4.350 0.001 0.000 0.270 58 T C 1.558 176.280 174.700 0.036 0.000 1.066 58 T CA 2.005 64.108 62.100 0.004 0.000 1.130 58 T CB -0.616 68.260 68.868 0.014 0.000 0.864 58 T HN 0.661 nan 8.240 nan 0.000 0.481 59 S N 1.437 117.152 115.700 0.025 0.000 2.555 59 S HA 0.380 4.850 4.470 0.001 0.000 0.230 59 S C 2.189 176.857 174.600 0.114 0.000 0.978 59 S CA 0.346 58.573 58.200 0.046 0.000 0.934 59 S CB -0.496 62.710 63.200 0.010 0.000 0.766 59 S HN 0.744 nan 8.310 nan 0.000 0.533 60 A N 1.521 124.403 122.820 0.103 0.000 2.168 60 A HA 0.486 4.807 4.320 0.001 0.000 0.215 60 A C 1.635 179.396 177.584 0.295 0.000 1.152 60 A CA 0.691 52.829 52.037 0.167 0.000 0.716 60 A CB -1.299 17.721 19.000 0.033 0.000 0.794 60 A HN 1.248 nan 8.150 nan 0.000 0.465 61 G N -0.763 108.212 108.800 0.292 0.000 2.562 61 G HA2 -0.192 3.768 3.960 0.001 0.000 0.250 61 G HA3 -0.192 3.768 3.960 0.001 0.000 0.250 61 G C -2.446 172.642 174.900 0.313 0.000 1.269 61 G CA -0.120 45.172 45.100 0.320 0.000 0.919 61 G HN 0.468 nan 8.290 nan 0.000 0.574 62 P HA 0.293 nan 4.420 nan 0.000 0.289 62 P C 0.085 177.369 177.300 -0.026 0.000 1.299 62 P CA -0.479 62.660 63.100 0.064 0.000 0.766 62 P CB 0.151 31.823 31.700 -0.047 0.000 1.226 63 H N -1.287 117.541 119.070 -0.404 0.000 2.871 63 H HA 0.023 4.580 4.556 0.001 0.000 0.355 63 H C -0.116 175.034 175.328 -0.298 0.000 1.092 63 H CA -0.543 55.194 56.048 -0.518 0.000 1.420 63 H CB 0.064 29.484 29.762 -0.569 0.000 1.400 63 H HN 0.264 nan 8.280 nan 0.000 0.604 64 F N 3.745 123.546 119.950 -0.247 0.000 2.518 64 F HA -0.026 4.502 4.527 0.001 0.000 0.375 64 F C 0.176 175.858 175.800 -0.197 0.000 1.097 64 F CA -0.485 57.381 58.000 -0.223 0.000 1.108 64 F CB -0.423 38.467 39.000 -0.183 0.000 1.078 64 F HN 0.449 nan 8.300 nan 0.000 0.564 65 N N 7.914 126.371 118.700 -0.404 0.000 2.711 65 N HA 0.337 5.077 4.740 0.001 0.000 0.263 65 N C -2.185 173.106 175.510 -0.365 0.000 1.667 65 N CA -1.563 51.240 53.050 -0.412 0.000 0.785 65 N CB 0.628 38.849 38.487 -0.444 0.000 1.231 65 N HN 0.223 nan 8.380 nan 0.000 0.503 66 P HA -0.010 nan 4.420 nan 0.000 0.225 66 P C 0.736 177.940 177.300 -0.161 0.000 1.156 66 P CA 0.710 63.632 63.100 -0.298 0.000 0.787 66 P CB 0.532 32.026 31.700 -0.343 0.000 0.802 67 L N -1.098 120.023 121.223 -0.170 0.000 2.628 67 L HA 0.194 4.534 4.340 0.001 0.000 0.229 67 L C 0.617 177.457 176.870 -0.050 0.000 1.137 67 L CA -0.067 54.729 54.840 -0.073 0.000 0.909 67 L CB -0.626 41.407 42.059 -0.044 0.000 1.137 67 L HN -0.152 nan 8.230 nan 0.000 0.470 68 S N 0.576 116.239 115.700 -0.062 0.000 3.641 68 S HA -0.159 4.311 4.470 0.001 0.000 0.346 68 S C 0.649 175.258 174.600 0.015 0.000 1.074 68 S CA 0.656 58.840 58.200 -0.026 0.000 1.026 68 S CB -0.893 62.294 63.200 -0.022 0.000 0.908 68 S HN 0.482 nan 8.310 nan 0.000 0.479 69 R N 1.229 121.759 120.500 0.051 0.000 2.549 69 R HA 0.430 4.771 4.340 0.001 0.000 0.259 69 R C 0.656 177.006 176.300 0.083 0.000 1.095 69 R CA -0.887 55.236 56.100 0.038 0.000 1.148 69 R CB 0.568 30.859 30.300 -0.015 0.000 1.181 69 R HN 0.465 nan 8.270 nan 0.000 0.571 70 K N 0.238 120.630 120.400 -0.013 0.000 2.107 70 K HA 0.098 4.418 4.320 0.001 0.000 0.251 70 K C -0.280 176.150 176.600 -0.283 0.000 1.012 70 K CA -0.510 55.758 56.287 -0.032 0.000 0.920 70 K CB 0.605 33.087 32.500 -0.029 0.000 1.033 70 K HN 0.498 nan 8.250 nan 0.000 0.478 71 H N -0.795 118.004 119.070 -0.451 0.000 2.848 71 H HA 0.333 4.889 4.556 0.001 0.000 0.341 71 H C -0.126 175.007 175.328 -0.325 0.000 1.060 71 H CA 1.336 56.990 56.048 -0.656 0.000 1.444 71 H CB 0.767 30.326 29.762 -0.339 0.000 1.446 71 H HN 0.819 nan 8.280 nan 0.000 0.583 72 G N 1.841 110.102 108.800 -0.897 0.000 2.749 72 G HA2 0.501 4.462 3.960 0.001 0.000 0.300 72 G HA3 0.501 4.462 3.960 0.001 0.000 0.300 72 G C -0.520 174.036 174.900 -0.573 0.000 1.352 72 G CA -0.542 44.219 45.100 -0.565 0.000 0.789 72 G HN 0.878 nan 8.290 nan 0.000 0.509 73 G N -0.626 108.012 108.800 -0.270 0.000 2.451 73 G HA2 0.558 4.518 3.960 0.001 0.000 0.303 73 G HA3 0.558 4.518 3.960 0.001 0.000 0.303 73 G C -0.859 173.990 174.900 -0.086 0.000 1.166 73 G CA -0.999 44.021 45.100 -0.133 0.000 0.884 73 G HN 0.324 nan 8.290 nan 0.000 0.514 74 P HA -0.154 nan 4.420 nan 0.000 0.217 74 P C 1.076 178.375 177.300 -0.002 0.000 1.148 74 P CA 1.296 64.401 63.100 0.008 0.000 0.834 74 P CB 0.291 32.026 31.700 0.058 0.000 0.783 75 K N -0.705 119.691 120.400 -0.007 0.000 2.487 75 K HA 0.063 4.383 4.320 0.001 0.000 0.192 75 K C 0.283 176.869 176.600 -0.023 0.000 1.027 75 K CA 0.205 56.488 56.287 -0.007 0.000 1.054 75 K CB -0.036 32.464 32.500 -0.000 0.000 0.824 75 K HN 0.269 nan 8.250 nan 0.000 0.510 76 D N 1.290 121.662 120.400 -0.046 0.000 2.302 76 D HA 0.039 4.679 4.640 0.001 0.000 0.248 76 D C 1.408 177.675 176.300 -0.054 0.000 1.094 76 D CA 0.183 54.149 54.000 -0.058 0.000 0.897 76 D CB 1.314 42.060 40.800 -0.090 0.000 1.200 76 D HN 0.206 nan 8.370 nan 0.000 0.429 77 E N 2.107 122.281 120.200 -0.043 0.000 2.051 77 E HA -0.205 4.145 4.350 0.001 0.000 0.192 77 E C 0.939 177.508 176.600 -0.051 0.000 0.991 77 E CA 1.245 57.624 56.400 -0.035 0.000 0.799 77 E CB -0.335 29.350 29.700 -0.026 0.000 0.748 77 E HN 0.541 nan 8.360 nan 0.000 0.449 78 E N 0.246 120.405 120.200 -0.068 0.000 2.044 78 E HA 0.427 4.777 4.350 0.001 0.000 0.282 78 E C -0.509 176.003 176.600 -0.146 0.000 1.031 78 E CA -0.346 56.001 56.400 -0.088 0.000 0.824 78 E CB 0.230 29.884 29.700 -0.076 0.000 1.076 78 E HN 0.472 nan 8.360 nan 0.000 0.395 79 R N 1.602 122.006 120.500 -0.161 0.000 2.728 79 R HA 0.362 4.702 4.340 0.001 0.000 0.274 79 R C -1.172 175.022 176.300 -0.176 0.000 1.032 79 R CA -0.854 55.091 56.100 -0.259 0.000 0.866 79 R CB 0.103 30.267 30.300 -0.228 0.000 1.263 79 R HN 0.418 nan 8.270 nan 0.000 0.475 80 H N -0.076 118.941 119.070 -0.088 0.000 2.771 80 H HA 0.083 4.640 4.556 0.001 0.000 0.364 80 H C 0.879 176.100 175.328 -0.178 0.000 1.133 80 H CA -0.284 55.691 56.048 -0.122 0.000 1.423 80 H CB 1.063 30.810 29.762 -0.025 0.000 1.425 80 H HN 0.289 nan 8.280 nan 0.000 0.606 81 V N 2.417 122.220 119.914 -0.185 0.000 2.392 81 V HA -0.219 3.901 4.120 0.001 0.000 0.249 81 V C 2.257 178.313 176.094 -0.064 0.000 1.059 81 V CA 2.361 64.496 62.300 -0.275 0.000 1.051 81 V CB -0.681 30.763 31.823 -0.631 0.000 0.658 81 V HN 1.070 nan 8.190 nan 0.000 0.455 82 G N -0.826 107.972 108.800 -0.002 0.000 3.026 82 G HA2 -0.054 3.906 3.960 0.001 0.000 0.208 82 G HA3 -0.054 3.906 3.960 0.001 0.000 0.208 82 G C 0.115 175.023 174.900 0.013 0.000 1.169 82 G CA -0.104 45.014 45.100 0.030 0.000 0.788 82 G HN 0.435 nan 8.290 nan 0.000 0.533 83 D N 0.950 121.383 120.400 0.055 0.000 2.453 83 D HA 0.210 4.851 4.640 0.001 0.000 0.223 83 D C 0.983 177.369 176.300 0.144 0.000 1.183 83 D CA -0.035 54.025 54.000 0.101 0.000 0.933 83 D CB 0.991 41.770 40.800 -0.034 0.000 1.038 83 D HN 0.132 nan 8.370 nan 0.000 0.513 84 L N 1.190 122.558 121.223 0.241 0.000 2.791 84 L HA 0.253 4.594 4.340 0.001 0.000 0.239 84 L C 1.581 178.628 176.870 0.296 0.000 1.203 84 L CA -0.378 54.613 54.840 0.252 0.000 1.002 84 L CB -0.280 41.944 42.059 0.275 0.000 1.295 84 L HN 0.487 nan 8.230 nan 0.000 0.504 85 G N 1.264 110.228 108.800 0.272 0.000 2.543 85 G HA2 -0.275 3.685 3.960 0.001 0.000 0.286 85 G HA3 -0.275 3.685 3.960 0.001 0.000 0.286 85 G C -0.044 174.989 174.900 0.222 0.000 1.153 85 G CA -0.142 45.091 45.100 0.223 0.000 0.968 85 G HN 0.381 nan 8.290 nan 0.000 0.544 86 N N -0.282 118.512 118.700 0.156 0.000 2.284 86 N HA 0.604 5.344 4.740 0.001 0.000 0.289 86 N C -0.276 175.251 175.510 0.028 0.000 1.179 86 N CA 0.236 53.354 53.050 0.113 0.000 0.774 86 N CB 2.552 41.089 38.487 0.083 0.000 1.548 86 N HN 1.294 nan 8.380 nan 0.000 0.473 87 V N -1.673 118.227 119.914 -0.023 0.000 2.881 87 V HA 0.746 4.867 4.120 0.001 0.000 0.316 87 V C -0.029 176.051 176.094 -0.024 0.000 1.070 87 V CA -0.394 61.820 62.300 -0.144 0.000 0.976 87 V CB 1.717 33.300 31.823 -0.400 0.000 1.038 87 V HN 0.578 nan 8.190 nan 0.000 0.446 88 T N 2.963 117.494 114.554 -0.039 0.000 2.809 88 T HA 0.730 5.080 4.350 0.001 0.000 0.296 88 T C 0.042 174.752 174.700 0.018 0.000 1.015 88 T CA 0.159 62.267 62.100 0.013 0.000 0.954 88 T CB 0.931 69.799 68.868 0.001 0.000 0.950 88 T HN 1.306 nan 8.240 nan 0.000 0.450 89 A N 3.818 126.685 122.820 0.077 0.000 2.328 89 A HA 0.565 4.885 4.320 0.001 0.000 0.284 89 A C 0.552 178.160 177.584 0.040 0.000 1.160 89 A CA -0.831 51.236 52.037 0.051 0.000 0.818 89 A CB 0.167 19.215 19.000 0.081 0.000 1.087 89 A HN 0.856 nan 8.150 nan 0.000 0.504 90 D N 1.747 122.156 120.400 0.015 0.000 2.398 90 D HA 0.028 4.669 4.640 0.001 0.000 0.264 90 D C 1.156 177.466 176.300 0.018 0.000 1.263 90 D CA 0.043 54.050 54.000 0.013 0.000 1.037 90 D CB 0.330 41.131 40.800 0.002 0.000 1.101 90 D HN 0.553 nan 8.370 nan 0.000 0.551 91 K N -1.185 119.222 120.400 0.013 0.000 2.280 91 K HA -0.136 4.185 4.320 0.001 0.000 0.202 91 K C 0.281 176.888 176.600 0.012 0.000 1.047 91 K CA 1.269 57.564 56.287 0.013 0.000 0.942 91 K CB -0.176 32.330 32.500 0.009 0.000 0.739 91 K HN 0.219 nan 8.250 nan 0.000 0.457 92 D N 0.299 120.703 120.400 0.007 0.000 2.328 92 D HA 0.083 4.723 4.640 0.001 0.000 0.221 92 D C 0.790 177.090 176.300 0.000 0.000 1.072 92 D CA 0.770 54.772 54.000 0.003 0.000 0.850 92 D CB 0.811 41.611 40.800 -0.001 0.000 0.922 92 D HN 0.531 nan 8.370 nan 0.000 0.516 93 G N 0.548 109.350 108.800 0.005 0.000 2.159 93 G HA2 -0.277 3.684 3.960 0.001 0.000 0.256 93 G HA3 -0.277 3.684 3.960 0.001 0.000 0.256 93 G C 0.343 175.226 174.900 -0.028 0.000 0.977 93 G CA 0.179 45.276 45.100 -0.005 0.000 0.652 93 G HN 0.281 nan 8.290 nan 0.000 0.531 94 V N 0.764 120.665 119.914 -0.022 0.000 2.383 94 V HA 0.755 4.876 4.120 0.001 0.000 0.275 94 V C 0.580 176.652 176.094 -0.037 0.000 1.036 94 V CA -0.119 62.161 62.300 -0.033 0.000 0.889 94 V CB 1.497 33.306 31.823 -0.024 0.000 0.985 94 V HN 1.156 nan 8.190 nan 0.000 0.459 95 A N 3.635 126.419 122.820 -0.061 0.000 2.273 95 A HA 0.486 4.807 4.320 0.001 0.000 0.315 95 A C -0.291 177.241 177.584 -0.087 0.000 1.256 95 A CA -0.543 51.450 52.037 -0.073 0.000 0.851 95 A CB 0.506 19.446 19.000 -0.100 0.000 1.172 95 A HN 0.799 nan 8.150 nan 0.000 0.508 96 D N 2.820 123.180 120.400 -0.067 0.000 2.317 96 D HA 0.357 4.997 4.640 0.001 0.000 0.252 96 D C -0.711 175.538 176.300 -0.086 0.000 1.174 96 D CA 0.255 54.221 54.000 -0.057 0.000 0.866 96 D CB 1.301 42.085 40.800 -0.028 0.000 1.127 96 D HN 0.201 nan 8.370 nan 0.000 0.467 97 V N 2.924 122.780 119.914 -0.097 0.000 2.394 97 V HA 0.335 4.456 4.120 0.001 0.000 0.282 97 V C 0.245 176.332 176.094 -0.012 0.000 1.031 97 V CA -0.444 61.772 62.300 -0.139 0.000 0.881 97 V CB 1.554 33.211 31.823 -0.277 0.000 0.982 97 V HN 0.508 nan 8.190 nan 0.000 0.451 98 S N 5.390 121.085 115.700 -0.008 0.000 2.571 98 S HA 0.666 5.136 4.470 0.001 0.000 0.238 98 S C -0.887 173.739 174.600 0.042 0.000 1.153 98 S CA -0.289 57.943 58.200 0.053 0.000 1.141 98 S CB 0.330 63.547 63.200 0.029 0.000 1.133 98 S HN 0.566 nan 8.310 nan 0.000 0.464 99 I N 2.484 123.105 120.570 0.085 0.000 2.689 99 I HA 0.514 4.684 4.170 0.001 0.000 0.299 99 I C -0.292 175.900 176.117 0.124 0.000 1.059 99 I CA -0.545 60.815 61.300 0.099 0.000 1.055 99 I CB 2.295 40.380 38.000 0.141 0.000 1.243 99 I HN 0.426 nan 8.210 nan 0.000 0.425 100 E N 3.741 124.004 120.200 0.104 0.000 2.218 100 E HA 0.400 4.750 4.350 0.001 0.000 0.263 100 E C -1.861 174.804 176.600 0.109 0.000 0.879 100 E CA -0.555 55.909 56.400 0.107 0.000 0.762 100 E CB 1.895 31.637 29.700 0.069 0.000 1.166 100 E HN 0.529 nan 8.360 nan 0.000 0.415 101 D N 1.392 121.871 120.400 0.132 0.000 2.619 101 D HA 0.324 4.964 4.640 0.001 0.000 0.241 101 D C -0.470 175.899 176.300 0.115 0.000 1.087 101 D CA -0.408 53.666 54.000 0.123 0.000 0.851 101 D CB 1.883 42.773 40.800 0.149 0.000 1.474 101 D HN 0.206 nan 8.370 nan 0.000 0.478 102 S N 1.081 116.838 115.700 0.095 0.000 2.578 102 S HA 0.113 4.583 4.470 0.001 0.000 0.231 102 S C 1.163 175.829 174.600 0.110 0.000 0.994 102 S CA -0.272 57.983 58.200 0.092 0.000 0.956 102 S CB 0.626 63.867 63.200 0.069 0.000 0.870 102 S HN 0.378 nan 8.310 nan 0.000 0.494 103 V N 1.953 121.935 119.914 0.113 0.000 2.581 103 V HA 0.251 4.372 4.120 0.001 0.000 0.240 103 V C 1.011 177.208 176.094 0.171 0.000 1.054 103 V CA 0.260 62.639 62.300 0.132 0.000 1.076 103 V CB -0.331 31.515 31.823 0.038 0.000 0.748 103 V HN 0.563 nan 8.190 nan 0.000 0.474 104 I N -0.773 119.874 120.570 0.129 0.000 2.892 104 I HA 0.412 4.582 4.170 0.001 0.000 0.287 104 I C 0.114 176.334 176.117 0.171 0.000 1.205 104 I CA 0.716 62.107 61.300 0.151 0.000 1.409 104 I CB 0.636 38.717 38.000 0.135 0.000 1.367 104 I HN 0.105 nan 8.210 nan 0.000 0.597 105 S N 3.589 119.388 115.700 0.164 0.000 2.595 105 S HA 0.545 5.015 4.470 0.001 0.000 0.281 105 S C 0.185 174.818 174.600 0.055 0.000 1.117 105 S CA -0.904 57.366 58.200 0.117 0.000 0.873 105 S CB 1.732 65.002 63.200 0.118 0.000 1.108 105 S HN 0.714 nan 8.310 nan 0.000 0.477 106 L N 2.369 123.615 121.223 0.039 0.000 2.611 106 L HA 0.288 4.628 4.340 0.001 0.000 0.229 106 L C 0.239 177.111 176.870 0.004 0.000 1.137 106 L CA 0.088 54.927 54.840 -0.002 0.000 0.901 106 L CB -0.318 41.757 42.059 0.026 0.000 1.098 106 L HN 0.695 nan 8.230 nan 0.000 0.456 107 S N -2.316 113.398 115.700 0.024 0.000 2.615 107 S HA 0.776 5.246 4.470 0.001 0.000 0.269 107 S C -0.024 174.594 174.600 0.031 0.000 1.161 107 S CA -0.255 57.957 58.200 0.020 0.000 0.817 107 S CB 2.047 65.257 63.200 0.017 0.000 1.131 107 S HN 0.279 nan 8.310 nan 0.000 0.467 108 G N 1.292 110.106 108.800 0.023 0.000 2.598 108 G HA2 -0.212 3.749 3.960 0.001 0.000 0.244 108 G HA3 -0.212 3.749 3.960 0.001 0.000 0.244 108 G C -0.030 174.903 174.900 0.055 0.000 1.302 108 G CA 0.616 45.729 45.100 0.021 0.000 0.903 108 G HN 0.783 nan 8.290 nan 0.000 0.575 109 D N -0.325 120.104 120.400 0.049 0.000 2.144 109 D HA -0.033 4.607 4.640 0.001 0.000 0.200 109 D C 1.777 178.265 176.300 0.314 0.000 0.978 109 D CA 1.584 55.660 54.000 0.127 0.000 0.833 109 D CB -0.275 40.568 40.800 0.072 0.000 0.961 109 D HN 0.659 nan 8.370 nan 0.000 0.470 110 H N -0.634 118.519 119.070 0.137 0.000 2.536 110 H HA 0.135 4.692 4.556 0.001 0.000 0.276 110 H C 0.502 175.990 175.328 0.267 0.000 1.019 110 H CA -0.792 55.384 56.048 0.213 0.000 1.159 110 H CB 0.171 29.989 29.762 0.092 0.000 1.373 110 H HN 0.037 nan 8.280 nan 0.000 0.584 111 C N 2.410 121.862 119.300 0.252 0.000 2.633 111 C HA 0.014 4.475 4.460 0.001 0.000 0.415 111 C C 2.008 176.946 174.990 -0.085 0.000 1.393 111 C CA -0.219 58.840 59.018 0.068 0.000 1.700 111 C CB -1.518 26.231 27.740 0.016 0.000 2.541 111 C HN 0.681 nan 8.230 nan 0.000 0.603 112 I N 5.057 125.539 120.570 -0.147 0.000 3.956 112 I HA 0.336 4.506 4.170 0.001 0.000 0.333 112 I C 0.221 176.146 176.117 -0.320 0.000 1.302 112 I CA -0.264 60.853 61.300 -0.305 0.000 1.122 112 I CB -0.398 37.443 38.000 -0.264 0.000 1.013 112 I HN 0.343 nan 8.210 nan 0.000 0.405 113 I N 3.860 124.285 120.570 -0.241 0.000 2.668 113 I HA 0.148 4.318 4.170 0.001 0.000 0.285 113 I C 1.537 177.547 176.117 -0.177 0.000 1.168 113 I CA 1.184 62.363 61.300 -0.201 0.000 1.424 113 I CB -0.310 37.613 38.000 -0.128 0.000 1.377 113 I HN 0.610 nan 8.210 nan 0.000 0.560 114 G N 6.189 114.895 108.800 -0.157 0.000 2.175 114 G HA2 -0.237 3.723 3.960 0.001 0.000 0.244 114 G HA3 -0.237 3.723 3.960 0.001 0.000 0.244 114 G C 0.638 175.454 174.900 -0.139 0.000 0.982 114 G CA -0.215 44.813 45.100 -0.118 0.000 0.641 114 G HN 0.562 nan 8.290 nan 0.000 0.527 115 R N -0.525 119.849 120.500 -0.211 0.000 2.843 115 R HA 0.704 5.044 4.340 0.001 0.000 0.232 115 R C -0.528 175.683 176.300 -0.148 0.000 1.305 115 R CA -0.307 55.658 56.100 -0.224 0.000 1.096 115 R CB 0.642 30.691 30.300 -0.419 0.000 1.455 115 R HN 0.114 nan 8.270 nan 0.000 0.520 116 T N 1.674 116.167 114.554 -0.101 0.000 2.779 116 T HA 0.295 4.646 4.350 0.001 0.000 0.280 116 T C -0.897 173.779 174.700 -0.040 0.000 0.987 116 T CA -0.588 61.479 62.100 -0.055 0.000 0.966 116 T CB 1.089 69.944 68.868 -0.021 0.000 0.933 116 T HN 0.145 nan 8.240 nan 0.000 0.442 117 L N 5.319 126.510 121.223 -0.054 0.000 2.292 117 L HA 0.677 5.017 4.340 0.001 0.000 0.284 117 L C -0.968 175.851 176.870 -0.085 0.000 1.065 117 L CA -0.111 54.684 54.840 -0.075 0.000 0.806 117 L CB 0.792 42.833 42.059 -0.029 0.000 1.175 117 L HN 0.425 nan 8.230 nan 0.000 0.431 118 V N 5.738 125.595 119.914 -0.095 0.000 2.577 118 V HA 0.392 4.513 4.120 0.001 0.000 0.303 118 V C -0.593 175.476 176.094 -0.041 0.000 1.042 118 V CA -0.827 61.395 62.300 -0.131 0.000 0.872 118 V CB 1.907 33.550 31.823 -0.300 0.000 0.998 118 V HN 0.546 nan 8.190 nan 0.000 0.423 119 V N 5.505 125.418 119.914 -0.002 0.000 2.383 119 V HA 0.473 4.594 4.120 0.001 0.000 0.275 119 V C 0.061 176.168 176.094 0.021 0.000 1.036 119 V CA -0.107 62.267 62.300 0.125 0.000 0.889 119 V CB 0.709 32.620 31.823 0.147 0.000 0.985 119 V HN 0.880 nan 8.190 nan 0.000 0.459 120 H N 3.943 123.090 119.070 0.128 0.000 2.508 120 H HA 0.191 4.747 4.556 0.001 0.000 0.358 120 H C 0.838 176.311 175.328 0.241 0.000 1.212 120 H CA 0.341 56.485 56.048 0.159 0.000 1.356 120 H CB 1.617 31.486 29.762 0.179 0.000 1.525 120 H HN 0.848 nan 8.280 nan 0.000 0.578 121 E N 1.512 121.894 120.200 0.304 0.000 2.070 121 E HA -0.163 4.187 4.350 0.001 0.000 0.197 121 E C -0.329 176.377 176.600 0.178 0.000 1.004 121 E CA 1.425 57.971 56.400 0.244 0.000 0.805 121 E CB 0.338 30.133 29.700 0.159 0.000 0.744 121 E HN 0.458 nan 8.360 nan 0.000 0.451 122 K N -0.919 119.550 120.400 0.114 0.000 2.349 122 K HA 0.584 4.905 4.320 0.001 0.000 0.243 122 K C -1.012 175.574 176.600 -0.024 0.000 1.058 122 K CA -0.550 55.716 56.287 -0.035 0.000 0.871 122 K CB 1.405 33.908 32.500 0.006 0.000 1.337 122 K HN 0.077 nan 8.250 nan 0.000 0.469 123 A N 1.322 124.105 122.820 -0.061 0.000 2.520 123 A HA 0.014 4.334 4.320 0.001 0.000 0.245 123 A C -0.412 177.212 177.584 0.067 0.000 1.072 123 A CA 0.135 52.170 52.037 -0.003 0.000 0.761 123 A CB -0.189 18.801 19.000 -0.018 0.000 1.004 123 A HN 0.635 nan 8.150 nan 0.000 0.499 124 D N 1.990 122.463 120.400 0.121 0.000 2.339 124 D HA 0.123 4.764 4.640 0.001 0.000 0.256 124 D C 0.548 176.945 176.300 0.163 0.000 1.214 124 D CA -0.119 54.002 54.000 0.202 0.000 0.877 124 D CB 0.804 41.815 40.800 0.352 0.000 1.111 124 D HN 0.543 nan 8.370 nan 0.000 0.478 125 D N 4.054 124.535 120.400 0.136 0.000 2.338 125 D HA -0.095 4.545 4.640 0.001 0.000 0.239 125 D C 1.125 177.486 176.300 0.101 0.000 1.095 125 D CA -0.097 53.962 54.000 0.097 0.000 0.888 125 D CB -0.590 40.249 40.800 0.064 0.000 0.899 125 D HN 0.586 nan 8.370 nan 0.000 0.525 126 L N -1.498 119.815 121.223 0.149 0.000 4.001 126 L HA -0.269 4.072 4.340 0.001 0.000 0.413 126 L C 1.445 178.298 176.870 -0.029 0.000 1.185 126 L CA 0.290 55.148 54.840 0.030 0.000 0.963 126 L CB -2.181 39.876 42.059 -0.003 0.000 1.976 126 L HN 0.464 nan 8.230 nan 0.000 0.939 127 G N -1.073 107.801 108.800 0.122 0.000 2.179 127 G HA2 -0.295 3.665 3.960 0.001 0.000 0.260 127 G HA3 -0.295 3.665 3.960 0.001 0.000 0.260 127 G C 0.578 175.496 174.900 0.029 0.000 0.977 127 G CA 0.549 45.695 45.100 0.076 0.000 0.641 127 G HN 0.354 nan 8.290 nan 0.000 0.533 128 K N 0.562 120.978 120.400 0.027 0.000 2.699 128 K HA 0.365 4.686 4.320 0.001 0.000 0.210 128 K C 1.753 178.364 176.600 0.019 0.000 1.076 128 K CA 0.370 56.665 56.287 0.014 0.000 1.109 128 K CB 0.750 33.253 32.500 0.005 0.000 0.862 128 K HN 0.330 nan 8.250 nan 0.000 0.470 129 G N 0.378 109.194 108.800 0.026 0.000 2.813 129 G HA2 0.065 4.025 3.960 0.001 0.000 0.209 129 G HA3 0.065 4.025 3.960 0.001 0.000 0.209 129 G C 0.942 175.849 174.900 0.013 0.000 1.150 129 G CA 0.387 45.499 45.100 0.021 0.000 0.785 129 G HN 0.405 nan 8.290 nan 0.000 0.535 130 G N 0.028 108.834 108.800 0.010 0.000 2.160 130 G HA2 -0.188 3.773 3.960 0.001 0.000 0.244 130 G HA3 -0.188 3.773 3.960 0.001 0.000 0.244 130 G C -0.028 174.874 174.900 0.004 0.000 1.022 130 G CA 0.495 45.599 45.100 0.005 0.000 0.741 130 G HN 1.230 nan 8.290 nan 0.000 0.508 131 N N -2.070 116.632 118.700 0.003 0.000 2.934 131 N HA 0.423 5.163 4.740 0.001 0.000 0.253 131 N C 0.552 176.060 175.510 -0.003 0.000 1.466 131 N CA -0.230 52.820 53.050 -0.000 0.000 0.858 131 N CB 0.394 38.881 38.487 -0.000 0.000 1.459 131 N HN 0.039 nan 8.380 nan 0.000 0.532 132 E N -0.512 119.684 120.200 -0.006 0.000 2.085 132 E HA -0.267 4.083 4.350 0.001 0.000 0.194 132 E C 0.765 177.353 176.600 -0.019 0.000 0.994 132 E CA 1.408 57.802 56.400 -0.010 0.000 0.801 132 E CB 0.058 29.752 29.700 -0.010 0.000 0.743 132 E HN 0.613 nan 8.360 nan 0.000 0.453 133 E N 0.273 120.459 120.200 -0.023 0.000 2.153 133 E HA -0.143 4.207 4.350 0.001 0.000 0.194 133 E C 1.896 178.463 176.600 -0.055 0.000 0.988 133 E CA 1.115 57.490 56.400 -0.042 0.000 0.811 133 E CB -0.380 29.301 29.700 -0.031 0.000 0.746 133 E HN 0.164 nan 8.360 nan 0.000 0.466 134 S N -0.825 114.861 115.700 -0.024 0.000 2.370 134 S HA -0.155 4.316 4.470 0.001 0.000 0.226 134 S C 1.839 176.454 174.600 0.025 0.000 1.033 134 S CA 1.974 60.175 58.200 0.001 0.000 1.011 134 S CB -0.654 62.558 63.200 0.020 0.000 0.852 134 S HN 0.541 nan 8.310 nan 0.000 0.457 135 T N -1.747 112.814 114.554 0.011 0.000 3.215 135 T HA 0.272 4.623 4.350 0.001 0.000 0.254 135 T C 1.147 175.859 174.700 0.020 0.000 1.149 135 T CA 0.318 62.435 62.100 0.028 0.000 1.042 135 T CB -0.033 68.839 68.868 0.007 0.000 0.966 135 T HN 0.415 nan 8.240 nan 0.000 0.534 136 K N 0.460 120.821 120.400 -0.066 0.000 2.494 136 K HA 0.123 4.443 4.320 0.001 0.000 0.201 136 K C 1.977 178.311 176.600 -0.443 0.000 1.338 136 K CA 0.888 57.091 56.287 -0.140 0.000 0.935 136 K CB 0.616 33.038 32.500 -0.130 0.000 1.514 136 K HN 0.377 nan 8.250 nan 0.000 0.490 137 T N -2.919 111.330 114.554 -0.509 0.000 3.043 137 T HA 0.224 4.574 4.350 0.001 0.000 0.272 137 T C 1.184 175.494 174.700 -0.649 0.000 0.990 137 T CA 0.423 62.108 62.100 -0.692 0.000 0.897 137 T CB 1.061 69.723 68.868 -0.343 0.000 1.111 137 T HN 0.318 nan 8.240 nan 0.000 0.529 138 G N 2.793 111.299 108.800 -0.490 0.000 2.179 138 G HA2 -0.334 3.626 3.960 0.001 0.000 0.257 138 G HA3 -0.334 3.626 3.960 0.001 0.000 0.257 138 G C 0.334 175.224 174.900 -0.017 0.000 1.010 138 G CA 0.077 45.123 45.100 -0.090 0.000 0.736 138 G HN 0.622 nan 8.290 nan 0.000 0.513 139 N N -2.262 116.404 118.700 -0.057 0.000 2.721 139 N HA -0.267 4.473 4.740 0.001 0.000 0.249 139 N C 1.369 176.894 175.510 0.024 0.000 1.072 139 N CA 1.459 54.503 53.050 -0.010 0.000 0.710 139 N CB -1.294 37.198 38.487 0.009 0.000 0.993 139 N HN 1.519 nan 8.380 nan 0.000 0.547 140 A N -0.334 122.498 122.820 0.019 0.000 2.208 140 A HA 0.445 4.765 4.320 0.001 0.000 0.209 140 A C 1.578 179.256 177.584 0.158 0.000 1.161 140 A CA 1.563 53.645 52.037 0.074 0.000 0.782 140 A CB -0.083 18.937 19.000 0.034 0.000 0.816 140 A HN 1.158 nan 8.150 nan 0.000 0.477 141 G N -0.257 108.629 108.800 0.143 0.000 2.562 141 G HA2 -0.127 3.834 3.960 0.001 0.000 0.250 141 G HA3 -0.127 3.834 3.960 0.001 0.000 0.250 141 G C 0.453 175.525 174.900 0.287 0.000 1.269 141 G CA 0.413 45.617 45.100 0.173 0.000 0.919 141 G HN 1.761 nan 8.290 nan 0.000 0.574 142 S N -0.130 115.687 115.700 0.195 0.000 2.596 142 S HA 0.523 4.993 4.470 0.001 0.000 0.260 142 S C 0.537 175.177 174.600 0.068 0.000 1.336 142 S CA 0.494 58.779 58.200 0.140 0.000 0.993 142 S CB 0.748 63.993 63.200 0.075 0.000 0.923 142 S HN 0.847 nan 8.310 nan 0.000 0.567 143 R N 1.464 121.927 120.500 -0.062 0.000 2.205 143 R HA 0.333 4.674 4.340 0.001 0.000 0.342 143 R C 0.564 176.790 176.300 -0.124 0.000 1.058 143 R CA -0.311 55.645 56.100 -0.240 0.000 0.904 143 R CB 0.224 30.353 30.300 -0.284 0.000 1.089 143 R HN 0.621 nan 8.270 nan 0.000 0.471 144 L N 1.496 122.661 121.223 -0.097 0.000 2.044 144 L HA 0.090 4.430 4.340 0.001 0.000 0.205 144 L C 0.934 177.766 176.870 -0.064 0.000 1.075 144 L CA 0.959 55.769 54.840 -0.050 0.000 0.747 144 L CB -0.054 41.991 42.059 -0.023 0.000 0.903 144 L HN 0.634 nan 8.230 nan 0.000 0.435 145 A N -1.370 121.402 122.820 -0.081 0.000 2.594 145 A HA 0.631 4.952 4.320 0.001 0.000 0.295 145 A C -1.167 176.368 177.584 -0.080 0.000 1.071 145 A CA -0.531 51.466 52.037 -0.066 0.000 0.685 145 A CB 1.381 20.355 19.000 -0.042 0.000 1.285 145 A HN 0.288 nan 8.150 nan 0.000 0.405 146 c N -0.987 117.572 118.600 -0.067 0.000 3.321 146 c HA 1.049 5.619 4.570 0.001 0.000 0.329 146 c C 0.015 174.081 174.090 -0.040 0.000 1.394 146 c CA -0.087 56.200 56.329 -0.069 0.000 1.291 146 c CB 1.212 43.656 42.510 -0.111 0.000 1.606 146 c HN 2.412 nan 8.230 nan 0.000 0.463 147 G N 0.132 108.912 108.800 -0.032 0.000 2.732 147 G HA2 0.596 4.556 3.960 0.001 0.000 0.296 147 G HA3 0.596 4.556 3.960 0.001 0.000 0.296 147 G C -1.515 173.372 174.900 -0.023 0.000 1.448 147 G CA -0.473 44.616 45.100 -0.019 0.000 0.911 147 G HN 1.267 nan 8.290 nan 0.000 0.528 148 V N 2.095 121.994 119.914 -0.026 0.000 2.614 148 V HA 0.218 4.338 4.120 0.001 0.000 0.291 148 V C 0.767 176.833 176.094 -0.047 0.000 1.049 148 V CA -0.180 62.095 62.300 -0.040 0.000 1.038 148 V CB 1.117 32.919 31.823 -0.034 0.000 0.980 148 V HN 0.543 nan 8.190 nan 0.000 0.481 149 I N 4.500 125.014 120.570 -0.094 0.000 2.436 149 I HA 0.388 4.558 4.170 0.001 0.000 0.289 149 I C 0.961 177.009 176.117 -0.114 0.000 1.083 149 I CA 0.571 61.788 61.300 -0.138 0.000 1.372 149 I CB 0.538 38.348 38.000 -0.317 0.000 1.408 149 I HN 0.740 nan 8.210 nan 0.000 0.516 150 G N 6.687 115.450 108.800 -0.062 0.000 2.453 150 G HA2 0.632 4.593 3.960 0.001 0.000 0.323 150 G HA3 0.632 4.593 3.960 0.001 0.000 0.323 150 G C -0.391 174.491 174.900 -0.030 0.000 1.198 150 G CA -0.836 44.238 45.100 -0.043 0.000 0.959 150 G HN 0.492 nan 8.290 nan 0.000 0.482 151 I N 1.325 121.880 120.570 -0.026 0.000 2.668 151 I HA 0.243 4.413 4.170 0.001 0.000 0.285 151 I C 0.934 177.056 176.117 0.008 0.000 1.168 151 I CA 0.254 61.549 61.300 -0.009 0.000 1.424 151 I CB 0.706 38.701 38.000 -0.008 0.000 1.377 151 I HN 0.475 nan 8.210 nan 0.000 0.560 152 A N 6.516 129.351 122.820 0.025 0.000 2.330 152 A HA 0.470 4.791 4.320 0.001 0.000 0.329 152 A C -0.254 177.353 177.584 0.038 0.000 1.135 152 A CA -0.589 51.467 52.037 0.032 0.000 0.817 152 A CB 1.400 20.425 19.000 0.042 0.000 1.269 152 A HN 0.739 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.821 119.800 0.036 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481